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ee35e7f619
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Removed test
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2018-12-01 00:58:34 +01:00 |
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34ba5d4fd4
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Fixed Segfault
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2018-12-01 00:55:39 +01:00 |
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b9d7611af4
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Expected s2
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2018-11-30 19:04:57 +01:00 |
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21d05dc9eb
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Minor change
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2018-11-30 09:52:36 +01:00 |
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e16c015b4b
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Fixed tests
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2018-11-29 00:13:31 +01:00 |
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06da1680a3
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Better S2 selection
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2018-11-28 23:47:43 +01:00 |
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82bcffa364
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Fixed non-converging davidson
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2018-11-28 22:35:00 +01:00 |
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8ee025602e
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Limit number of selected dets
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2018-11-28 16:50:16 +01:00 |
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8f294a6b80
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More verbose ZMQ errors
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2018-11-28 11:03:10 +01:00 |
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b6adf449a4
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gitignore
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2018-11-28 09:50:39 +01:00 |
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05aee6b8a8
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-11-28 09:36:38 +01:00 |
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abcf5e0c4f
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-11-28 09:37:33 +01:00 |
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8186c4d93f
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gitignore
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2018-11-28 09:37:27 +01:00 |
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b280940974
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Updated davidson
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2018-11-27 14:01:06 +01:00 |
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1f0dcab9b7
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s2_eig
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2018-11-27 00:17:53 +01:00 |
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e598cd1488
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Added qp_srun and qp_mpirun
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2018-11-27 00:04:34 +01:00 |
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d7f7b8ca52
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Modified qp_export_as_tgz
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2018-11-26 23:05:14 +01:00 |
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2929828ae3
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Working on doc
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2018-11-26 13:45:32 +01:00 |
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e03930e8b6
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auto_generate providers in doc
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2018-11-25 14:59:02 +01:00 |
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b8d97dc5a5
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Working on doc
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2018-11-23 18:01:22 +01:00 |
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1ac2423571
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Working on doc
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2018-11-23 17:00:51 +01:00 |
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bb7aa8b789
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Updated doc
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2018-11-23 10:19:36 +01:00 |
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e251c2f147
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Fixed SOP
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2018-11-22 01:18:17 +01:00 |
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c78fde9523
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Fixed SOP
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2018-11-21 23:34:17 +01:00 |
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a77093577e
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Introduced SOP-PT
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2018-11-21 22:54:05 +01:00 |
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63aa16cc53
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Fixed qp_run PT2
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2018-11-21 21:01:28 +01:00 |
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ec35981925
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Better det search key
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2018-11-21 15:41:53 +01:00 |
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ec5b3a6863
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Accelerated remove_duplicates_in_psi_det
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2018-11-21 15:06:14 +01:00 |
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638af5195d
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working on remove_duplicates
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2018-11-21 14:33:43 +01:00 |
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cb4d11e379
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Trying to fix s2
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2018-11-21 13:05:54 +01:00 |
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1581ccf70a
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Changed default for distributed_davidson
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2018-11-21 12:58:20 +01:00 |
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57f2a5597a
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Using rPT2 for extrapolation
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2018-11-21 12:33:17 +01:00 |
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de90c8cec6
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Revert "Removed many WF reads"
This reverts commit 5e9cbd49ad.
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2018-11-21 10:39:25 +01:00 |
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5e9cbd49ad
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Removed many WF reads
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2018-11-21 10:38:55 +01:00 |
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f7dbd8702e
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Accelerated algorithm for S2
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2018-11-21 10:26:23 +01:00 |
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a8d6f9946b
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Fixed travis
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2018-11-20 16:01:08 +01:00 |
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8da4aeefa1
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Adjust /proc/*/oom_adj
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2018-11-20 14:38:13 +01:00 |
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Anthony Scemama
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8f89e3d239
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Nocurl (#75)
* Documentation
* Improved qp_set_frozen_core
* Changed all ishft
* New install script OK
* Variable level shift in HF
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2018-11-20 11:33:07 +01:00 |
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437c9b53fb
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Accelerated S2
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2018-11-20 02:25:16 +01:00 |
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72a0f6a262
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Updated documentation
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2018-11-07 10:04:36 +01:00 |
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145a8df810
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Fixed N_stated_diag_local bug
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2018-11-06 22:42:37 +01:00 |
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c7aa11c14c
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CITATION.cff
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2018-11-05 16:44:51 +01:00 |
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1956469e59
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HF convergence
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2018-10-30 18:14:22 +01:00 |
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b40e50a4a5
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Merge olympe:~/quantum_package
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2018-10-30 18:13:46 +01:00 |
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fb99b890b1
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Cleaning
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2018-10-30 17:35:37 +01:00 |
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e2ea95bd04
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Added MRPT_Utils
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2018-10-30 17:12:27 +01:00 |
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f313e5b740
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Improved HF convergence
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2018-10-30 16:00:33 +01:00 |
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69fa4dcbaa
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-10-30 15:54:09 +01:00 |
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0c0e5aa366
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Fixed travis
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2018-10-30 14:00:38 +01:00 |
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a052dba7f2
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Fixed travis
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2018-10-30 12:08:39 +01:00 |
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